Information card for entry 7157447

Structure parameters

• Formula: C22 H16 Cl N O S
• Calculated formula: C22 H16 Cl N O S
• SMILES: S1/C(OC(=C1Cc1ccccc1)c1ccccc1)=N\c1c(Cl)cccc1
• Title of publication: Highly Z-selective synthesis of 1,3-oxathiol-2-ylidenes and 4-methylene-oxazolidine-2-thiones via atom-specific 5-exo-dig cyclization of propargyl alcohol with isothiocyanate.
• Authors of publication: Antony Savarimuthu, S.; Leo Prakash, D. G.; Augustine Thomas, S.; Gandhi, Thirumanavelan; Bera, Mrinal K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 3552 - 3562
• a: 9.729 ± 0.005 Å
• b: 9.766 ± 0.005 Å
• c: 10.945 ± 0.006 Å
• α: 67.938 ± 0.014°
• β: 81.05 ± 0.014°
• γ: 73.602 ± 0.014°
• Cell volume: 923.1 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No